# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C28 H20 N4'
_chemical_formula_moiety         'C28 H20 N4'
_chemical_formula_weight         412.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.8497(5)
_cell_length_b                   10.7861(8)
_cell_length_c                   14.7876(10)
_cell_angle_alpha                109.560(3)
_cell_angle_beta                 91.8983(18)
_cell_angle_gamma                111.312(3)
_cell_volume                     1081.88(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8333
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.41
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       chunk
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432.00
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_T_max  0.977

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            10582
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4868
_reflns_number_gt                3955
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1454
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4868
_refine_ls_number_parameters     289
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0975P)²+0.0435P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.21613(13) 0.39632(10) 0.58506(7) 0.0325(3) Uani 1.0 2 d . . .
N2 N 0.18065(13) 0.33228(11) 0.49352(7) 0.0351(3) Uani 1.0 2 d . . .
N3 N 0.24328(13) 0.82883(10) 0.83768(7) 0.0339(3) Uani 1.0 2 d . . .
N4 N 0.25407(14) 0.95414(11) 0.85760(8) 0.0367(3) Uani 1.0 2 d . . .
C1 C 0.22397(14) 0.61431(12) 0.70926(8) 0.0296(3) Uani 1.0 2 d . . .
C2 C 0.25004(15) 0.54478(13) 0.61489(8) 0.0316(3) Uani 1.0 2 d . . .
C3 C 0.32341(17) 0.62227(14) 0.55618(9) 0.0370(3) Uani 1.0 2 d . . .
C4 C 0.36680(18) 0.76794(14) 0.58904(10) 0.0411(3) Uani 1.0 2 d . . .
C5 C 0.33708(17) 0.83817(14) 0.68036(10) 0.0381(3) Uani 1.0 2 d . . .
C6 C 0.26550(15) 0.76157(13) 0.74024(9) 0.0321(3) Uani 1.0 2 d . . .
C7 C 0.16936(16) 0.18897(13) 0.46152(8) 0.0343(3) Uani 1.0 2 d . . .
C8 C 0.09536(19) 0.10502(15) 0.36336(9) 0.0456(4) Uani 1.0 2 d . . .
C9 C 0.0868(3) -0.03419(16) 0.32557(11) 0.0573(5) Uani 1.0 2 d . . .
C10 C 0.1538(3) -0.08827(16) 0.38463(12) 0.0570(5) Uani 1.0 2 d . . .
C11 C 0.22587(19) -0.00497(15) 0.48211(12) 0.0480(4) Uani 1.0 2 d . . .
C12 C 0.23340(16) 0.13314(13) 0.52140(9) 0.0376(3) Uani 1.0 2 d . . .
C13 C 0.24952(15) 1.02644(12) 0.95757(9) 0.0338(3) Uani 1.0 2 d . . .
C14 C 0.21997(17) 1.15141(14) 0.97839(10) 0.0404(3) Uani 1.0 2 d . . .
C15 C 0.21752(19) 1.23110(15) 1.07398(10) 0.0454(4) Uani 1.0 2 d . . .
C16 C 0.24875(18) 1.18628(15) 1.14788(10) 0.0459(4) Uani 1.0 2 d . . .
C17 C 0.27999(18) 1.06168(15) 1.12691(10) 0.0445(4) Uani 1.0 2 d . . .
C18 C 0.27977(17) 0.98043(14) 1.03196(9) 0.0385(3) Uani 1.0 2 d . . .
C19 C 0.15385(15) 0.53379(12) 0.77504(8) 0.0284(3) Uani 1.0 2 d . . .
C20 C 0.27803(16) 0.52519(13) 0.83777(9) 0.0355(3) Uani 1.0 2 d . . .
C21 C 0.21592(18) 0.45028(14) 0.90049(9) 0.0391(3) Uani 1.0 2 d . . .
C22 C 0.03090(18) 0.38446(14) 0.89991(9) 0.0370(3) Uani 1.0 2 d . . .
C23 C -0.10249(16) 0.39137(12) 0.83671(8) 0.0316(3) Uani 1.0 2 d . . .
C24 C -0.29690(18) 0.32429(14) 0.83441(9) 0.0399(3) Uani 1.0 2 d . . .
C25 C -0.42288(17) 0.33349(15) 0.77394(10) 0.0444(4) Uani 1.0 2 d . . .
C26 C -0.36197(17) 0.41029(15) 0.71228(10) 0.0417(3) Uani 1.0 2 d . . .
C27 C -0.17610(15) 0.47511(12) 0.71162(8) 0.0325(3) Uani 1.0 2 d . . .
C28 C -0.04078(15) 0.46774(11) 0.77354(7) 0.0284(3) Uani 1.0 2 d . . .
H3 H 0.3436 0.5745 0.4933 0.0444 Uiso 1.0 2 calc R . .
H4 H 0.4172 0.8200 0.5489 0.0493 Uiso 1.0 2 calc R . .
H5 H 0.3651 0.9380 0.7024 0.0457 Uiso 1.0 2 calc R . .
H8 H 0.0511 0.1427 0.3226 0.0547 Uiso 1.0 2 calc R . .
H9 H 0.0348 -0.0923 0.2590 0.0688 Uiso 1.0 2 calc R . .
H10 H 0.1504 -0.1826 0.3583 0.0684 Uiso 1.0 2 calc R . .
H11 H 0.2706 -0.0430 0.5225 0.0576 Uiso 1.0 2 calc R . .
H12 H 0.2817 0.1895 0.5885 0.0452 Uiso 1.0 2 calc R . .
H14 H 0.2014 1.1827 0.9274 0.0485 Uiso 1.0 2 calc R . .
H15 H 0.1946 1.3157 1.0883 0.0545 Uiso 1.0 2 calc R . .
H16 H 0.2488 1.2410 1.2133 0.0551 Uiso 1.0 2 calc R . .
H17 H 0.3017 1.0319 1.1782 0.0534 Uiso 1.0 2 calc R . .
H18 H 0.2999 0.8947 1.0176 0.0462 Uiso 1.0 2 calc R . .
H20 H 0.4075 0.5702 0.8390 0.0426 Uiso 1.0 2 calc R . .
H21 H 0.3040 0.4457 0.9435 0.0469 Uiso 1.0 2 calc R . .
H22 H -0.0089 0.3337 0.9421 0.0443 Uiso 1.0 2 calc R . .
H24 H -0.3394 0.2724 0.8756 0.0479 Uiso 1.0 2 calc R . .
H25 H -0.5520 0.2881 0.7733 0.0532 Uiso 1.0 2 calc R . .
H26 H -0.4505 0.4171 0.6709 0.0501 Uiso 1.0 2 calc R . .
H27 H -0.1374 0.5256 0.6692 0.0391 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 N2 1.2634(13) yes . .
N1 C2 1.4280(18) yes . .
N2 C7 1.4244(19) yes . .
N3 N4 1.2527(17) yes . .
N3 C6 1.4289(16) yes . .
N4 C13 1.4306(17) yes . .
C1 C2 1.4076(16) yes . .
C1 C6 1.4020(19) yes . .
C1 C19 1.5024(19) yes . .
C2 C3 1.398(2) yes . .
C3 C4 1.382(2) yes . .
C4 C5 1.384(2) yes . .
C5 C6 1.403(3) yes . .
C7 C8 1.3950(15) yes . .
C7 C12 1.395(3) yes . .
C8 C9 1.391(3) yes . .
C9 C10 1.383(3) yes . .
C10 C11 1.384(2) yes . .
C11 C12 1.384(2) yes . .
C13 C14 1.386(3) yes . .
C13 C18 1.395(3) yes . .
C14 C15 1.3920(19) yes . .
C15 C16 1.382(3) yes . .
C16 C17 1.389(3) yes . .
C17 C18 1.3836(18) yes . .
C19 C20 1.372(2) yes . .
C19 C28 1.4276(16) yes . .
C20 C21 1.413(3) yes . .
C21 C22 1.3635(19) yes . .
C22 C23 1.419(2) yes . .
C23 C24 1.4251(18) yes . .
C23 C28 1.4286(19) yes . .
C24 C25 1.364(3) yes . .
C25 C26 1.412(3) yes . .
C26 C27 1.3717(17) yes . .
C27 C28 1.4208(19) yes . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N2 N1 C2 112.99(12) yes . . .
N1 N2 C7 114.14(12) yes . . .
N4 N3 C6 113.99(12) yes . . .
N3 N4 C13 114.05(13) yes . . .
C2 C1 C6 117.92(13) yes . . .
C2 C1 C19 121.27(12) yes . . .
C6 C1 C19 120.81(11) yes . . .
N1 C2 C1 117.89(12) yes . . .
N1 C2 C3 121.21(11) yes . . .
C1 C2 C3 120.63(12) yes . . .
C2 C3 C4 120.37(12) yes . . .
C3 C4 C5 120.17(15) yes . . .
C4 C5 C6 119.85(14) yes . . .
N3 C6 C1 116.05(13) yes . . .
N3 C6 C5 122.80(12) yes . . .
C1 C6 C5 121.00(12) yes . . .
N2 C7 C8 116.11(14) yes . . .
N2 C7 C12 123.73(10) yes . . .
C8 C7 C12 120.12(14) yes . . .
C7 C8 C9 119.58(16) yes . . .
C8 C9 C10 120.18(13) yes . . .
C9 C10 C11 120.02(16) yes . . .
C10 C11 C12 120.67(18) yes . . .
C7 C12 C11 119.41(12) yes . . .
N4 C13 C14 115.78(14) yes . . .
N4 C13 C18 123.62(13) yes . . .
C14 C13 C18 120.56(12) yes . . .
C13 C14 C15 120.01(16) yes . . .
C14 C15 C16 119.52(16) yes . . .
C15 C16 C17 120.32(13) yes . . .
C16 C17 C18 120.63(16) yes . . .
C13 C18 C17 118.94(15) yes . . .
C1 C19 C20 119.69(10) yes . . .
C1 C19 C28 120.47(12) yes . . .
C20 C19 C28 119.84(12) yes . . .
C19 C20 C21 120.87(12) yes . . .
C20 C21 C22 120.72(15) yes . . .
C21 C22 C23 120.35(14) yes . . .
C22 C23 C24 121.87(13) yes . . .
C22 C23 C28 119.27(11) yes . . .
C24 C23 C28 118.86(13) yes . . .
C23 C24 C25 121.00(14) yes . . .
C24 C25 C26 120.18(12) yes . . .
C25 C26 C27 120.58(15) yes . . .
C26 C27 C28 120.84(13) yes . . .
C19 C28 C23 118.94(12) yes . . .
C19 C28 C27 122.53(12) yes . . .
C23 C28 C27 118.53(11) yes . . .
C2 C3 H3 119.821 no . . .
C4 C3 H3 119.808 no . . .
C3 C4 H4 119.918 no . . .
C5 C4 H4 119.914 no . . .
C4 C5 H5 120.072 no . . .
C6 C5 H5 120.076 no . . .
C7 C8 H8 120.211 no . . .
C9 C8 H8 120.211 no . . .
C8 C9 H9 119.909 no . . .
C10 C9 H9 119.912 no . . .
C9 C10 H10 119.988 no . . .
C11 C10 H10 119.987 no . . .
C10 C11 H11 119.662 no . . .
C12 C11 H11 119.666 no . . .
C7 C12 H12 120.296 no . . .
C11 C12 H12 120.295 no . . .
C13 C14 H14 119.989 no . . .
C15 C14 H14 119.996 no . . .
C14 C15 H15 120.229 no . . .
C16 C15 H15 120.247 no . . .
C15 C16 H16 119.834 no . . .
C17 C16 H16 119.842 no . . .
C16 C17 H17 119.686 no . . .
C18 C17 H17 119.689 no . . .
C13 C18 H18 120.525 no . . .
C17 C18 H18 120.533 no . . .
C19 C20 H20 119.564 no . . .
C21 C20 H20 119.567 no . . .
C20 C21 H21 119.635 no . . .
C22 C21 H21 119.645 no . . .
C21 C22 H22 119.815 no . . .
C23 C22 H22 119.831 no . . .
C23 C24 H24 119.497 no . . .
C25 C24 H24 119.502 no . . .
C24 C25 H25 119.909 no . . .
C26 C25 H25 119.910 no . . .
C25 C26 H26 119.701 no . . .
C27 C26 H26 119.716 no . . .
C26 C27 H27 119.584 no . . .
C28 C27 H27 119.580 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N2 N1 C2 C1 157.24(10) no . . . .
N2 N1 C2 C3 -28.66(15) no . . . .
C2 N1 N2 C7 172.50(8) no . . . .
N1 N2 C7 C8 167.87(9) no . . . .
N1 N2 C7 C12 -14.53(16) no . . . .
N4 N3 C6 C1 -169.71(9) no . . . .
N4 N3 C6 C5 14.74(16) no . . . .
C6 N3 N4 C13 -174.38(8) no . . . .
N3 N4 C13 C14 -166.34(9) no . . . .
N3 N4 C13 C18 16.17(15) no . . . .
C2 C1 C6 N3 -177.88(10) no . . . .
C2 C1 C6 C5 -2.24(17) no . . . .
C6 C1 C2 N1 177.10(10) no . . . .
C6 C1 C2 C3 2.97(17) no . . . .
C2 C1 C19 C20 91.12(12) no . . . .
C2 C1 C19 C28 -89.64(15) no . . . .
C19 C1 C2 N1 -2.91(16) no . . . .
C19 C1 C2 C3 -177.04(10) no . . . .
C6 C1 C19 C20 -88.89(15) no . . . .
C6 C1 C19 C28 90.35(12) no . . . .
C19 C1 C6 N3 2.13(16) no . . . .
C19 C1 C6 C5 177.77(10) no . . . .
N1 C2 C3 C4 -175.69(10) no . . . .
C1 C2 C3 C4 -1.76(19) no . . . .
C2 C3 C4 C5 -0.3(2) no . . . .
C3 C4 C5 C6 1.0(2) no . . . .
C4 C5 C6 N3 175.62(12) no . . . .
C4 C5 C6 C1 0.28(19) no . . . .
N2 C7 C8 C9 177.35(10) no . . . .
N2 C7 C12 C11 -176.34(10) no . . . .
C8 C7 C12 C11 1.17(18) no . . . .
C12 C7 C8 C9 -0.34(19) no . . . .
C7 C8 C9 C10 -1.0(3) no . . . .
C8 C9 C10 C11 1.4(3) no . . . .
C9 C10 C11 C12 -0.6(3) no . . . .
C10 C11 C12 C7 -0.7(2) no . . . .
N4 C13 C14 C15 -178.53(9) no . . . .
N4 C13 C18 C17 177.30(9) no . . . .
C14 C13 C18 C17 -0.07(16) no . . . .
C18 C13 C14 C15 -0.96(16) no . . . .
C13 C14 C15 C16 1.41(18) no . . . .
C14 C15 C16 C17 -0.83(18) no . . . .
C15 C16 C17 C18 -0.20(18) no . . . .
C16 C17 C18 C13 0.65(18) no . . . .
C1 C19 C20 C21 179.94(9) no . . . .
C1 C19 C28 C23 179.66(9) no . . . .
C1 C19 C28 C27 -0.44(16) no . . . .
C20 C19 C28 C23 -1.10(16) no . . . .
C20 C19 C28 C27 178.80(10) no . . . .
C28 C19 C20 C21 0.69(17) no . . . .
C19 C20 C21 C22 0.16(19) no . . . .
C20 C21 C22 C23 -0.59(19) no . . . .
C21 C22 C23 C24 -179.78(11) no . . . .
C21 C22 C23 C28 0.16(18) no . . . .
C22 C23 C24 C25 179.26(11) no . . . .
C22 C23 C28 C19 0.68(15) no . . . .
C22 C23 C28 C27 -179.22(10) no . . . .
C24 C23 C28 C19 -179.38(10) no . . . .
C24 C23 C28 C27 0.72(15) no . . . .
C28 C23 C24 C25 -0.68(17) no . . . .
C23 C24 C25 C26 -0.03(19) no . . . .
C24 C25 C26 C27 0.7(2) no . . . .
C25 C26 C27 C28 -0.65(19) no . . . .
C26 C27 C28 C19 -179.97(10) no . . . .
C26 C27 C28 C23 -0.07(16) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 C8 3.5001(15) no . .
N1 C12 2.7316(19) no . .
N1 C19 2.8563(15) no . .
N1 C20 3.4704(16) no . .
N1 C28 3.5345(16) no . .
N2 C1 3.4965(14) no . .
N2 C3 2.7094(18) no . .
N3 C14 3.4799(18) no . .
N3 C18 2.7330(16) no . .
N3 C19 2.7995(17) no . .
N3 C20 3.384(2) no . .
N3 C28 3.4806(14) no . .
N4 C1 3.5008(16) no . .
N4 C5 2.7146(18) no . .
C1 C4 2.814(2) no . .
C1 C27 2.9551(15) no . .
C2 C5 2.784(2) no . .
C2 C7 3.5473(18) no . .
C2 C20 3.378(2) no . .
C2 C28 3.4186(17) no . .
C3 C6 2.7771(18) no . .
C6 C13 3.5561(17) no . .
C6 C20 3.350(3) no . .
C6 C28 3.4135(17) no . .
C7 C10 2.775(3) no . .
C8 C11 2.775(3) no . .
C9 C12 2.7816(18) no . .
C13 C16 2.7663(18) no . .
C14 C17 2.769(3) no . .
C15 C18 2.791(3) no . .
C19 C22 2.813(2) no . .
C20 C23 2.8024(17) no . .
C21 C28 2.807(2) no . .
C23 C26 2.807(3) no . .
C24 C27 2.795(2) no . .
C25 C28 2.8183(17) no . .
N3 C17 3.4520(17) no . 2_677
C4 C12 3.567(2) no . 2_666
C6 C17 3.5081(17) no . 2_677
C7 C10 3.581(3) no . 2_556
C7 C11 3.3260(19) no . 2_556
C8 C11 3.578(3) no . 2_556
C9 C12 3.553(3) no . 2_556
C10 C7 3.581(3) no . 2_556
C10 C12 3.327(3) no . 2_556
C11 C7 3.3260(19) no . 2_556
C11 C8 3.578(3) no . 2_556
C11 C12 3.3508(19) no . 2_556
C12 C4 3.567(2) no . 2_666
C12 C9 3.553(3) no . 2_556
C12 C10 3.327(3) no . 2_556
C12 C11 3.3508(19) no . 2_556
C17 N3 3.4520(17) no . 2_677
C17 C6 3.5081(17) no . 2_677
C18 C18 3.528(2) no . 2_677
C22 C22 3.3532(19) no . 2_567
N1 H3 2.6410 no . .
N1 H12 2.4814 no . .
N1 H20 3.5695 no . .
N2 H3 2.4576 no . .
N2 H8 2.5420 no . .
N2 H12 2.6910 no . .
N3 H5 2.6809 no . .
N3 H18 2.4921 no . .
N3 H20 3.4776 no . .
N3 H27 3.5748 no . .
N4 H5 2.4557 no . .
N4 H14 2.5259 no . .
N4 H18 2.6961 no . .
C1 H3 3.2918 no . .
C1 H5 3.2955 no . .
C1 H20 2.6289 no . .
C1 H27 2.6167 no . .
C2 H4 3.2685 no . .
C2 H20 3.3857 no . .
C2 H27 3.1227 no . .
C3 H5 3.2549 no . .
C5 H3 3.2537 no . .
C6 H4 3.2705 no . .
C6 H20 3.3498 no . .
C6 H27 3.1180 no . .
C7 H9 3.2657 no . .
C7 H11 3.2576 no . .
C8 H10 3.2618 no . .
C8 H12 3.2766 no . .
C9 H11 3.2519 no . .
C10 H8 3.2621 no . .
C10 H12 3.2617 no . .
C11 H9 3.2533 no . .
C12 H8 3.2762 no . .
C12 H10 3.2599 no . .
C13 H15 3.2638 no . .
C13 H17 3.2533 no . .
C14 H16 3.2553 no . .
C14 H18 3.2732 no . .
C15 H17 3.2574 no . .
C16 H14 3.2549 no . .
C16 H18 3.2674 no . .
C17 H15 3.2618 no . .
C18 H14 3.2712 no . .
C18 H16 3.2624 no . .
C19 H21 3.2717 no . .
C19 H27 2.6841 no . .
C20 H22 3.2709 no . .
C22 H20 3.2620 no . .
C22 H24 2.6691 no . .
C23 H21 3.2722 no . .
C23 H25 3.2855 no . .
C23 H27 3.3087 no . .
C24 H22 2.6722 no . .
C24 H26 3.2572 no . .
C25 H27 3.2735 no . .
C26 H24 3.2632 no . .
C27 H25 3.2698 no . .
C28 H20 3.2819 no . .
C28 H22 3.3160 no . .
C28 H24 3.3147 no . .
C28 H26 3.2850 no . .
H3 H4 2.3280 no . .
H4 H5 2.3341 no . .
H8 H9 2.3424 no . .
H9 H10 2.3319 no . .
H10 H11 2.3286 no . .
H11 H12 2.3330 no . .
H14 H15 2.3453 no . .
H15 H16 2.3332 no . .
H16 H17 2.3317 no . .
H17 H18 2.3367 no . .
H20 H21 2.3513 no . .
H21 H22 2.3057 no . .
H22 H24 2.5059 no . .
H24 H25 2.3052 no . .
H25 H26 2.3561 no . .
H26 H27 2.3117 no . .
N1 H10 3.3055 no . 2_556
N1 H26 2.7698 no . 1_655
N2 H3 3.4769 no . 2_666
N2 H26 3.4733 no . 1_655
N2 H27 3.3247 no . 2_566
N3 H8 3.4191 no . 2_566
N3 H15 3.5968 no . 2_577
N3 H17 3.3854 no . 2_677
N4 H8 3.1343 no . 2_566
N4 H17 3.5011 no . 2_677
N4 H18 3.4247 no . 2_677
C2 H26 3.3308 no . 1_655
C3 H26 3.4677 no . 2_566
C3 H27 3.1955 no . 2_566
C4 H11 2.8482 no . 1_565
C5 H8 3.1277 no . 2_566
C5 H11 3.1267 no . 1_565
C5 H17 3.0220 no . 2_677
C6 H8 3.2341 no . 2_566
C6 H17 3.2227 no . 2_677
C7 H4 3.2893 no . 2_666
C7 H11 3.2884 no . 2_556
C8 H5 3.5315 no . 2_566
C8 H11 3.3513 no . 2_556
C8 H16 3.0976 no . 1_544
C8 H17 3.2428 no . 1_544
C9 H12 3.3066 no . 2_556
C9 H17 2.9172 no . 1_544
C10 H4 3.3870 no . 2_666
C10 H12 3.2721 no . 2_556
C11 H4 3.1626 no . 1_545
C11 H4 2.9453 no . 2_666
C12 H4 2.8968 no . 2_666
C12 H25 3.5884 no . 1_655
C12 H26 3.1630 no . 1_655
C13 H18 3.2994 no . 2_677
C14 H20 3.5389 no . 2_677
C14 H21 3.2210 no . 1_565
C14 H22 3.2549 no . 1_565
C15 H20 2.8689 no . 2_677
C15 H21 3.3876 no . 1_565
C15 H22 3.2918 no . 1_565
C16 H8 3.1387 no . 1_566
C16 H20 2.9482 no . 2_677
C17 H8 3.4868 no . 1_566
C17 H9 3.2213 no . 1_566
C18 H18 3.2909 no . 2_677
C18 H22 3.4406 no . 2_567
C18 H24 3.5918 no . 2_567
C19 H10 3.4711 no . 2_556
C20 H25 3.1876 no . 1_655
C20 H26 3.4953 no . 1_655
C21 H9 3.5237 no . 2_556
C21 H14 3.0056 no . 1_545
C21 H15 3.5218 no . 1_545
C21 H22 3.5862 no . 2_567
C21 H24 3.4494 no . 2_567
C21 H25 3.2026 no . 1_655
C22 H9 3.0821 no . 2_556
C22 H14 3.0602 no . 1_545
C22 H15 3.4353 no . 1_545
C22 H22 3.2224 no . 2_567
C23 H9 3.3060 no . 2_556
C23 H10 2.9135 no . 2_556
C23 H15 3.3320 no . 2_577
C23 H22 3.4192 no . 2_567
C24 H10 3.2176 no . 2_556
C24 H15 3.4250 no . 2_577
C24 H21 3.4056 no . 2_567
C25 H10 3.4234 no . 2_556
C25 H12 3.0683 no . 1_455
C25 H15 3.3686 no . 2_577
C25 H20 3.1826 no . 1_455
C25 H21 3.5440 no . 1_455
C26 H3 3.1042 no . 2_566
C26 H10 3.3525 no . 2_556
C26 H12 2.9570 no . 1_455
C26 H15 3.2003 no . 2_577
C26 H16 3.2990 no . 2_577
C26 H20 3.1769 no . 1_455
C27 H3 3.0556 no . 2_566
C27 H10 3.0584 no . 2_556
C27 H15 3.1083 no . 2_577
C27 H16 3.1578 no . 2_577
C28 H10 2.8191 no . 2_556
C28 H15 3.1788 no . 2_577
H3 N2 3.4769 no . 2_666
H3 C26 3.1042 no . 2_566
H3 C27 3.0556 no . 2_566
H3 H3 3.4217 no . 2_666
H3 H26 2.6144 no . 2_566
H3 H27 2.5094 no . 2_566
H4 C7 3.2893 no . 2_666
H4 C10 3.3870 no . 2_666
H4 C11 3.1626 no . 1_565
H4 C11 2.9453 no . 2_666
H4 C12 2.8968 no . 2_666
H4 H10 3.4411 no . 1_565
H4 H11 2.2915 no . 1_565
H4 H11 3.2386 no . 2_666
H4 H12 3.1749 no . 2_666
H4 H26 3.4855 no . 2_566
H5 C8 3.5315 no . 2_566
H5 H8 3.0340 no . 2_566
H5 H11 2.8317 no . 1_565
H5 H17 2.9588 no . 2_677
H5 H24 3.5052 no . 1_665
H5 H25 3.3614 no . 1_665
H8 N3 3.4191 no . 2_566
H8 N4 3.1343 no . 2_566
H8 C5 3.1277 no . 2_566
H8 C6 3.2341 no . 2_566
H8 C16 3.1387 no . 1_544
H8 C17 3.4868 no . 1_544
H8 H5 3.0340 no . 2_566
H8 H11 3.5836 no . 2_556
H8 H16 2.5020 no . 1_544
H8 H17 3.1833 no . 1_544
H8 H27 3.3495 no . 2_566
H9 C17 3.2213 no . 1_544
H9 C21 3.5237 no . 2_556
H9 C22 3.0821 no . 2_556
H9 C23 3.3060 no . 2_556
H9 H12 3.5234 no . 2_556
H9 H14 2.9216 no . 2_566
H9 H17 2.6093 no . 1_544
H9 H22 3.1706 no . 2_556
H9 H25 3.5269 no . 2_456
H10 N1 3.3055 no . 2_556
H10 C19 3.4711 no . 2_556
H10 C23 2.9135 no . 2_556
H10 C24 3.2176 no . 2_556
H10 C25 3.4234 no . 2_556
H10 C26 3.3525 no . 2_556
H10 C27 3.0584 no . 2_556
H10 C28 2.8191 no . 2_556
H10 H4 3.4411 no . 1_545
H10 H12 3.4880 no . 2_556
H10 H27 3.5457 no . 2_556
H11 C4 2.8482 no . 1_545
H11 C5 3.1267 no . 1_545
H11 C7 3.2884 no . 2_556
H11 C8 3.3513 no . 2_556
H11 H4 2.2915 no . 1_545
H11 H4 3.2386 no . 2_666
H11 H5 2.8317 no . 1_545
H11 H8 3.5836 no . 2_556
H11 H11 3.5234 no . 2_656
H12 C9 3.3066 no . 2_556
H12 C10 3.2721 no . 2_556
H12 C25 3.0683 no . 1_655
H12 C26 2.9570 no . 1_655
H12 H4 3.1749 no . 2_666
H12 H9 3.5234 no . 2_556
H12 H10 3.4880 no . 2_556
H12 H25 2.6662 no . 1_655
H12 H26 2.4511 no . 1_655
H14 C21 3.0056 no . 1_565
H14 C22 3.0602 no . 1_565
H14 H9 2.9216 no . 2_566
H14 H21 2.5744 no . 1_565
H14 H22 2.6769 no . 1_565
H14 H24 3.5585 no . 1_665
H14 H25 3.2650 no . 1_665
H15 N3 3.5968 no . 2_577
H15 C21 3.5218 no . 1_565
H15 C22 3.4353 no . 1_565
H15 C23 3.3320 no . 2_577
H15 C24 3.4250 no . 2_577
H15 C25 3.3686 no . 2_577
H15 C26 3.2003 no . 2_577
H15 C27 3.1083 no . 2_577
H15 C28 3.1788 no . 2_577
H15 H20 2.9198 no . 2_677
H15 H21 2.9234 no . 1_565
H15 H22 2.7468 no . 1_565
H15 H27 3.5418 no . 2_577
H16 C8 3.0976 no . 1_566
H16 C26 3.2990 no . 2_577
H16 C27 3.1578 no . 2_577
H16 H8 2.5020 no . 1_566
H16 H20 3.0376 no . 2_677
H16 H26 3.2225 no . 2_577
H16 H27 2.9827 no . 2_577
H17 N3 3.3854 no . 2_677
H17 N4 3.5011 no . 2_677
H17 C5 3.0220 no . 2_677
H17 C6 3.2227 no . 2_677
H17 C8 3.2428 no . 1_566
H17 C9 2.9172 no . 1_566
H17 H5 2.9588 no . 2_677
H17 H8 3.1833 no . 1_566
H17 H9 2.6093 no . 1_566
H17 H22 3.5275 no . 2_567
H17 H24 3.2350 no . 2_567
H18 N4 3.4247 no . 2_677
H18 C13 3.2994 no . 2_677
H18 C18 3.2909 no . 2_677
H18 H18 3.3192 no . 2_677
H18 H22 2.9367 no . 2_567
H18 H24 2.8480 no . 2_567
H20 C14 3.5389 no . 2_677
H20 C15 2.8689 no . 2_677
H20 C16 2.9482 no . 2_677
H20 C25 3.1826 no . 1_655
H20 C26 3.1769 no . 1_655
H20 H15 2.9198 no . 2_677
H20 H16 3.0376 no . 2_677
H20 H25 3.0080 no . 1_655
H20 H26 2.9873 no . 1_655
H21 C14 3.2210 no . 1_545
H21 C15 3.3876 no . 1_545
H21 C24 3.4056 no . 2_567
H21 C25 3.5440 no . 1_655
H21 H14 2.5744 no . 1_545
H21 H15 2.9234 no . 1_545
H21 H21 3.0590 no . 2_667
H21 H24 3.2199 no . 2_567
H21 H25 3.0371 no . 1_655
H22 C14 3.2549 no . 1_545
H22 C15 3.2918 no . 1_545
H22 C18 3.4406 no . 2_567
H22 C21 3.5862 no . 2_567
H22 C22 3.2224 no . 2_567
H22 C23 3.4192 no . 2_567
H22 H9 3.1706 no . 2_556
H22 H14 2.6769 no . 1_545
H22 H15 2.7468 no . 1_545
H22 H17 3.5275 no . 2_567
H22 H18 2.9367 no . 2_567
H22 H22 3.3658 no . 2_567
H24 C18 3.5918 no . 2_567
H24 C21 3.4494 no . 2_567
H24 H5 3.5052 no . 1_445
H24 H14 3.5585 no . 1_445
H24 H17 3.2350 no . 2_567
H24 H18 2.8480 no . 2_567
H24 H21 3.2199 no . 2_567
H25 C12 3.5884 no . 1_455
H25 C20 3.1876 no . 1_455
H25 C21 3.2026 no . 1_455
H25 H5 3.3614 no . 1_445
H25 H9 3.5269 no . 2_456
H25 H12 2.6662 no . 1_455
H25 H14 3.2650 no . 1_445
H25 H20 3.0080 no . 1_455
H25 H21 3.0371 no . 1_455
H26 N1 2.7698 no . 1_455
H26 N2 3.4733 no . 1_455
H26 C2 3.3308 no . 1_455
H26 C3 3.4677 no . 2_566
H26 C12 3.1630 no . 1_455
H26 C20 3.4953 no . 1_455
H26 H3 2.6144 no . 2_566
H26 H4 3.4855 no . 2_566
H26 H12 2.4511 no . 1_455
H26 H16 3.2225 no . 2_577
H26 H20 2.9873 no . 1_455
H27 N2 3.3247 no . 2_566
H27 C3 3.1955 no . 2_566
H27 H3 2.5094 no . 2_566
H27 H8 3.3495 no . 2_566
H27 H10 3.5457 no . 2_556
H27 H15 3.5418 no . 2_577
H27 H16 2.9827 no . 2_577

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1003754'
